data_34014 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Chicken AvBD7 defensin ; _BMRB_accession_number 34014 _BMRB_flat_file_name bmr34014.str _Entry_type original _Submission_date 2016-06-22 _Accession_date 2016-06-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Landon C. . . 2 Loth K. . . 3 Meudal H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 289 "13C chemical shifts" 136 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-02 original BMRB . stop_ _Original_release_date 2016-09-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Unusual Resistance of Avian Defensin AvBD7 to Proteolytic Enzymes Preserves Its Antibacterial Activity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27561012 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bailleul G. . . 2 Kravtzoff A. . . 3 Joulin-Giet A. . . 4 Lecaille F. . . 5 Labas V. . . 6 Meudal H. . . 7 Loth K. . . 8 Teixeira-Gomes A. P. . 9 Gilbert F. B. . 10 Coquet L. . . 11 Jouenne T. . . 12 Bromme D. . . 13 Schouler C. . . 14 Landon C. . . 15 Lalmanach G. . . 16 Lalmanach A. C. . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 11 _Journal_issue . _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0161573 _Page_last e0161573 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Gallinacin-7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5366.268 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; XPFIPRPIDTCRLRNGICFP GICRRPYYWIGTCNNGIGSC CARGWRS ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 PRO 3 PHE 4 ILE 5 PRO 6 ARG 7 PRO 8 ILE 9 ASP 10 THR 11 CYS 12 ARG 13 LEU 14 ARG 15 ASN 16 GLY 17 ILE 18 CYS 19 PHE 20 PRO 21 GLY 22 ILE 23 CYS 24 ARG 25 ARG 26 PRO 27 TYR 28 TYR 29 TRP 30 ILE 31 GLY 32 THR 33 CYS 34 ASN 35 ASN 36 GLY 37 ILE 38 GLY 39 SER 40 CYS 41 CYS 42 ALA 43 ARG 44 GLY 45 TRP 46 ARG 47 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 chicken 9031 Eukaryota Metazoa Gallus gallus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.23 mM Chicken AvBD7, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.23 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.77 internal indirect . . . 1.0 water H 1 protons ppm 4.77 internal direct . . . 1.0 water N 15 protons ppm 4.77 internal indirect . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PCA CB C 24.155 0.2 1 2 1 1 PCA CG C 29.208 0.2 1 3 1 1 PCA HA H 4.663 0.01 1 4 1 1 PCA HB2 H 2.585 0.01 1 5 1 1 PCA HB3 H 2.001 0.01 1 6 1 1 PCA HG2 H 2.415 0.01 1 7 1 1 PCA HG3 H 2.416 0.01 1 8 2 2 PRO HA H 4.415 0.01 1 9 2 2 PRO HB2 H 2.232 0.01 1 10 2 2 PRO HB3 H 1.817 0.01 1 11 2 2 PRO HG2 H 1.991 0.01 1 12 2 2 PRO HG3 H 1.991 0.01 1 13 2 2 PRO HD2 H 3.692 0.01 1 14 2 2 PRO HD3 H 3.600 0.01 1 15 2 2 PRO CA C 60.483 0.2 1 16 2 2 PRO CB C 29.164 0.2 1 17 2 2 PRO CG C 24.557 0.2 1 18 2 2 PRO CD C 47.362 0.2 1 19 3 3 PHE H H 8.176 0.01 1 20 3 3 PHE HA H 4.595 0.01 1 21 3 3 PHE HB2 H 3.111 0.01 1 22 3 3 PHE HB3 H 2.996 0.01 1 23 3 3 PHE HD1 H 7.214 0.01 1 24 3 3 PHE HD2 H 7.214 0.01 1 25 3 3 PHE HE1 H 7.315 0.01 1 26 3 3 PHE HE2 H 7.315 0.01 1 27 3 3 PHE HZ H 7.336 0.01 1 28 3 3 PHE CB C 36.775 0.2 1 29 3 3 PHE CD1 C 129.135 0.2 1 30 3 3 PHE CD2 C 129.135 0.2 1 31 3 3 PHE CZ C 128.688 0.2 1 32 3 3 PHE N N 120.027 0.2 1 33 4 4 ILE H H 7.916 0.01 1 34 4 4 ILE HA H 4.372 0.01 1 35 4 4 ILE HB H 1.727 0.01 1 36 4 4 ILE HG12 H 1.410 0.01 1 37 4 4 ILE HG13 H 1.073 0.01 1 38 4 4 ILE HG2 H 0.838 0.01 1 39 4 4 ILE HD1 H 0.839 0.01 1 40 4 4 ILE CA C 55.112 0.2 1 41 4 4 ILE CB C 36.274 0.2 1 42 4 4 ILE CG1 C 24.264 0.2 1 43 4 4 ILE CG2 C 14.104 0.2 1 44 4 4 ILE CD1 C 10.268 0.2 1 45 4 4 ILE N N 126.519 0.2 1 46 5 5 PRO HA H 4.276 0.01 1 47 5 5 PRO HB2 H 2.288 0.01 1 48 5 5 PRO HB3 H 1.872 0.01 1 49 5 5 PRO HG2 H 1.982 0.01 1 50 5 5 PRO HG3 H 1.982 0.01 1 51 5 5 PRO HD2 H 3.661 0.01 1 52 5 5 PRO HD3 H 3.635 0.01 1 53 5 5 PRO CA C 60.162 0.2 1 54 5 5 PRO CB C 29.348 0.2 1 55 5 5 PRO CG C 24.540 0.2 1 56 5 5 PRO CD C 48.217 0.2 1 57 6 6 ARG H H 8.317 0.01 1 58 6 6 ARG HA H 4.592 0.01 1 59 6 6 ARG HB2 H 1.831 0.01 1 60 6 6 ARG HB3 H 1.831 0.01 1 61 6 6 ARG HG2 H 1.716 0.01 1 62 6 6 ARG HG3 H 1.716 0.01 1 63 6 6 ARG HD2 H 3.221 0.01 1 64 6 6 ARG HD3 H 3.221 0.01 1 65 6 6 ARG HE H 7.195 0.01 1 66 6 6 ARG CB C 27.236 0.2 1 67 6 6 ARG CG C 24.259 0.2 1 68 6 6 ARG CD C 40.525 0.2 1 69 6 6 ARG N N 122.140 0.2 1 70 7 7 PRO HA H 4.431 0.01 1 71 7 7 PRO HB2 H 2.273 0.01 1 72 7 7 PRO HB3 H 1.863 0.01 1 73 7 7 PRO HG2 H 2.014 0.01 1 74 7 7 PRO HG3 H 2.014 0.01 1 75 7 7 PRO HD2 H 3.798 0.01 1 76 7 7 PRO HD3 H 3.614 0.01 1 77 7 7 PRO CA C 60.483 0.2 1 78 7 7 PRO CB C 29.334 0.2 1 79 7 7 PRO CG C 24.534 0.2 1 80 7 7 PRO CD C 47.844 0.2 1 81 8 8 ILE H H 8.241 0.01 1 82 8 8 ILE HA H 4.086 0.01 1 83 8 8 ILE HB H 1.801 0.01 1 84 8 8 ILE HG12 H 1.504 0.01 1 85 8 8 ILE HG13 H 1.198 0.01 1 86 8 8 ILE HG2 H 0.872 0.01 1 87 8 8 ILE HD1 H 0.879 0.01 1 88 8 8 ILE CA C 58.282 0.2 1 89 8 8 ILE CB C 36.277 0.2 1 90 8 8 ILE CG1 C 24.671 0.2 1 91 8 8 ILE CG2 C 14.791 0.2 1 92 8 8 ILE CD1 C 10.247 0.2 1 93 8 8 ILE N N 121.121 0.2 1 94 9 9 ASP H H 8.322 0.01 1 95 9 9 ASP HA H 4.764 0.01 1 96 9 9 ASP HB2 H 2.865 0.01 1 97 9 9 ASP HB3 H 2.666 0.01 1 98 9 9 ASP CA C 50.651 0.2 1 99 9 9 ASP CB C 38.673 0.2 1 100 9 9 ASP N N 125.097 0.2 1 101 10 10 THR H H 8.359 0.01 1 102 10 10 THR HA H 3.981 0.01 1 103 10 10 THR HB H 4.312 0.01 1 104 10 10 THR HG2 H 1.242 0.01 1 105 10 10 THR CA C 61.403 0.2 1 106 10 10 THR CB C 65.998 0.2 1 107 10 10 THR CG2 C 19.280 0.2 1 108 10 10 THR N N 116.733 0.2 1 109 11 11 CYS H H 8.444 0.01 1 110 11 11 CYS HA H 4.368 0.01 1 111 11 11 CYS HB2 H 3.081 0.01 1 112 11 11 CYS HB3 H 3.079 0.01 1 113 11 11 CYS N N 121.430 0.2 1 114 12 12 ARG H H 8.026 0.01 1 115 12 12 ARG HA H 4.206 0.01 1 116 12 12 ARG HB2 H 1.834 0.01 1 117 12 12 ARG HB3 H 1.834 0.01 1 118 12 12 ARG HG2 H 1.725 0.01 1 119 12 12 ARG HG3 H 1.671 0.01 1 120 12 12 ARG HD2 H 3.273 0.01 1 121 12 12 ARG HD3 H 3.235 0.01 1 122 12 12 ARG HE H 7.292 0.01 1 123 12 12 ARG CA C 56.070 0.2 1 124 12 12 ARG CB C 27.236 0.2 1 125 12 12 ARG CG C 24.238 0.2 1 126 12 12 ARG CD C 40.469 0.2 1 127 12 12 ARG N N 120.427 0.2 1 128 13 13 LEU H H 7.884 0.01 1 129 13 13 LEU HA H 4.129 0.01 1 130 13 13 LEU HB2 H 1.750 0.01 1 131 13 13 LEU HB3 H 1.652 0.01 1 132 13 13 LEU HG H 1.654 0.01 1 133 13 13 LEU HD1 H 0.882 0.01 1 134 13 13 LEU HD2 H 0.882 0.01 1 135 13 13 LEU CA C 54.628 0.2 1 136 13 13 LEU CB C 39.304 0.2 1 137 13 13 LEU N N 120.239 0.2 1 138 14 14 ARG H H 7.239 0.01 1 139 14 14 ARG HA H 4.337 0.01 1 140 14 14 ARG HB2 H 2.044 0.01 1 141 14 14 ARG HB3 H 1.595 0.01 1 142 14 14 ARG HG2 H 1.741 0.01 1 143 14 14 ARG HG3 H 1.741 0.01 1 144 14 14 ARG HD2 H 3.099 0.01 1 145 14 14 ARG HD3 H 3.099 0.01 1 146 14 14 ARG HE H 6.993 0.01 1 147 14 14 ARG CA C 52.679 0.2 1 148 14 14 ARG CD C 41.049 0.2 1 149 14 14 ARG N N 117.284 0.2 1 150 15 15 ASN H H 8.007 0.01 1 151 15 15 ASN HA H 4.410 0.01 1 152 15 15 ASN HB2 H 3.147 0.01 1 153 15 15 ASN HB3 H 2.912 0.01 1 154 15 15 ASN HD21 H 7.530 0.01 1 155 15 15 ASN HD22 H 6.882 0.01 1 156 15 15 ASN CA C 51.678 0.2 1 157 15 15 ASN CB C 34.191 0.2 1 158 15 15 ASN N N 112.907 0.2 1 159 16 16 GLY H H 8.005 0.01 1 160 16 16 GLY HA2 H 4.511 0.01 1 161 16 16 GLY HA3 H 3.239 0.01 1 162 16 16 GLY N N 105.090 0.2 1 163 17 17 ILE H H 8.677 0.01 1 164 17 17 ILE HA H 4.088 0.01 1 165 17 17 ILE HB H 1.484 0.01 1 166 17 17 ILE HG12 H 1.045 0.01 1 167 17 17 ILE HG13 H 1.045 0.01 1 168 17 17 ILE HG2 H 0.326 0.01 1 169 17 17 ILE HD1 H 0.811 0.01 1 170 17 17 ILE CA C 56.875 0.2 1 171 17 17 ILE CB C 38.674 0.2 1 172 17 17 ILE CG1 C 24.598 0.2 1 173 17 17 ILE CG2 C 15.058 0.2 1 174 17 17 ILE CD1 C 10.183 0.2 1 175 17 17 ILE N N 119.314 0.2 1 176 18 18 CYS H H 8.571 0.01 1 177 18 18 CYS HA H 5.220 0.01 1 178 18 18 CYS HB2 H 2.831 0.01 1 179 18 18 CYS HB3 H 2.831 0.01 1 180 18 18 CYS CA C 51.783 0.2 1 181 18 18 CYS CB C 37.977 0.2 1 182 18 18 CYS N N 125.455 0.2 1 183 19 19 PHE H H 9.815 0.01 1 184 19 19 PHE HA H 4.821 0.01 1 185 19 19 PHE HB2 H 3.071 0.01 1 186 19 19 PHE HB3 H 2.817 0.01 1 187 19 19 PHE HD1 H 7.151 0.01 1 188 19 19 PHE HD2 H 7.151 0.01 1 189 19 19 PHE HE1 H 6.808 0.01 1 190 19 19 PHE HE2 H 6.808 0.01 1 191 19 19 PHE HZ H 6.480 0.01 1 192 19 19 PHE CA C 52.612 0.2 1 193 19 19 PHE CB C 40.386 0.2 1 194 19 19 PHE CD1 C 129.433 0.2 1 195 19 19 PHE CD2 C 129.433 0.2 1 196 19 19 PHE CE1 C 128.080 0.2 1 197 19 19 PHE CE2 C 128.080 0.2 1 198 19 19 PHE CZ C 126.756 0.2 1 199 19 19 PHE N N 131.725 0.2 1 200 20 20 PRO HA H 4.677 0.01 1 201 20 20 PRO HB2 H 2.169 0.01 1 202 20 20 PRO HB3 H 2.169 0.01 1 203 20 20 PRO HG2 H 2.064 0.01 1 204 20 20 PRO HG3 H 2.064 0.01 1 205 20 20 PRO HD2 H 3.775 0.01 1 206 20 20 PRO HD3 H 3.709 0.01 1 207 20 20 PRO CA C 60.406 0.2 1 208 20 20 PRO CB C 28.232 0.2 1 209 20 20 PRO CG C 24.434 0.2 1 210 20 20 PRO CD C 47.673 0.2 1 211 21 21 GLY H H 8.001 0.01 1 212 21 21 GLY HA2 H 4.206 0.01 1 213 21 21 GLY HA3 H 3.892 0.01 1 214 21 21 GLY CA C 42.288 0.2 1 215 21 21 GLY N N 109.553 0.2 1 216 22 22 ILE H H 7.835 0.01 1 217 22 22 ILE HA H 4.419 0.01 1 218 22 22 ILE HB H 1.929 0.01 1 219 22 22 ILE HG12 H 1.300 0.01 1 220 22 22 ILE HG13 H 1.161 0.01 1 221 22 22 ILE HG2 H 0.939 0.01 1 222 22 22 ILE HD1 H 0.840 0.01 1 223 22 22 ILE CA C 57.663 0.2 1 224 22 22 ILE CB C 37.337 0.2 1 225 22 22 ILE CG1 C 23.721 0.2 1 226 22 22 ILE CG2 C 14.870 0.2 1 227 22 22 ILE CD1 C 10.268 0.2 1 228 22 22 ILE N N 118.232 0.2 1 229 23 23 CYS H H 8.653 0.01 1 230 23 23 CYS HA H 4.230 0.01 1 231 23 23 CYS HB2 H 2.750 0.01 1 232 23 23 CYS HB3 H 2.476 0.01 1 233 23 23 CYS CA C 50.918 0.2 1 234 23 23 CYS CB C 36.430 0.2 1 235 23 23 CYS N N 119.505 0.2 1 236 24 24 ARG H H 7.981 0.01 1 237 24 24 ARG HA H 4.574 0.01 1 238 24 24 ARG HB2 H 1.815 0.01 1 239 24 24 ARG HB3 H 1.815 0.01 1 240 24 24 ARG HG2 H 1.612 0.01 1 241 24 24 ARG HG3 H 1.609 0.01 1 242 24 24 ARG HD2 H 3.184 0.01 1 243 24 24 ARG HD3 H 3.184 0.01 1 244 24 24 ARG HE H 7.210 0.01 1 245 24 24 ARG CA C 51.319 0.2 1 246 24 24 ARG CB C 29.307 0.2 1 247 24 24 ARG CG C 24.411 0.2 1 248 24 24 ARG CD C 40.541 0.2 1 249 24 24 ARG N N 123.459 0.2 1 250 25 25 ARG HA H 4.294 0.01 1 251 25 25 ARG HB2 H 1.742 0.01 1 252 25 25 ARG HB3 H 1.742 0.01 1 253 25 25 ARG HG2 H 1.566 0.01 1 254 25 25 ARG HG3 H 1.561 0.01 1 255 25 25 ARG HD2 H 3.089 0.01 1 256 25 25 ARG HD3 H 3.089 0.01 1 257 25 25 ARG HE H 7.131 0.01 1 258 25 25 ARG CA C 53.161 0.2 1 259 25 25 ARG CB C 26.641 0.2 1 260 26 26 PRO HA H 4.447 0.01 1 261 26 26 PRO HB2 H 2.282 0.01 1 262 26 26 PRO HB3 H 1.861 0.01 1 263 26 26 PRO HG2 H 2.105 0.01 1 264 26 26 PRO HG3 H 1.072 0.01 1 265 26 26 PRO HD2 H 3.514 0.01 1 266 26 26 PRO HD3 H 3.514 0.01 1 267 26 26 PRO CA C 61.318 0.2 1 268 26 26 PRO CB C 29.346 0.2 1 269 26 26 PRO CG C 24.390 0.2 1 270 26 26 PRO CD C 47.561 0.2 1 271 27 27 TYR H H 9.334 0.01 1 272 27 27 TYR HA H 5.048 0.01 1 273 27 27 TYR HB2 H 3.036 0.01 1 274 27 27 TYR HB3 H 2.680 0.01 1 275 27 27 TYR HD1 H 6.936 0.01 1 276 27 27 TYR HD2 H 6.936 0.01 1 277 27 27 TYR HE1 H 6.872 0.01 1 278 27 27 TYR HE2 H 6.872 0.01 1 279 27 27 TYR CA C 55.703 0.2 1 280 27 27 TYR CD1 C 130.296 0.2 1 281 27 27 TYR CD2 C 130.296 0.2 1 282 27 27 TYR CE1 C 115.857 0.2 1 283 27 27 TYR CE2 C 115.857 0.2 1 284 27 27 TYR N N 127.346 0.2 1 285 28 28 TYR H H 9.092 0.01 1 286 28 28 TYR HA H 4.891 0.01 1 287 28 28 TYR HB2 H 3.076 0.01 1 288 28 28 TYR HB3 H 2.968 0.01 1 289 28 28 TYR HD1 H 6.994 0.01 1 290 28 28 TYR HD2 H 6.994 0.01 1 291 28 28 TYR HE1 H 6.585 0.01 1 292 28 28 TYR HE2 H 6.585 0.01 1 293 28 28 TYR CA C 53.173 0.2 1 294 28 28 TYR CD1 C 131.434 0.2 1 295 28 28 TYR CD2 C 131.434 0.2 1 296 28 28 TYR CE1 C 115.047 0.2 1 297 28 28 TYR CE2 C 115.047 0.2 1 298 28 28 TYR N N 116.456 0.2 1 299 29 29 TRP H H 8.867 0.01 1 300 29 29 TRP HA H 4.710 0.01 1 301 29 29 TRP HB2 H 3.373 0.01 1 302 29 29 TRP HB3 H 3.307 0.01 1 303 29 29 TRP HD1 H 7.429 0.01 1 304 29 29 TRP HE1 H 10.209 0.01 1 305 29 29 TRP HE3 H 7.463 0.01 1 306 29 29 TRP HZ2 H 7.357 0.01 1 307 29 29 TRP HZ3 H 7.083 0.01 1 308 29 29 TRP HH2 H 7.189 0.01 1 309 29 29 TRP CA C 57.954 0.2 1 310 29 29 TRP CB C 28.171 0.2 1 311 29 29 TRP CD1 C 125.639 0.2 1 312 29 29 TRP CE3 C 118.393 0.2 1 313 29 29 TRP CZ2 C 111.671 0.2 1 314 29 29 TRP CZ3 C 119.239 0.2 1 315 29 29 TRP CH2 C 121.867 0.2 1 316 29 29 TRP N N 124.312 0.2 1 317 29 29 TRP NE1 N 131.779 0.2 1 318 30 30 ILE H H 8.621 0.01 1 319 30 30 ILE HA H 4.561 0.01 1 320 30 30 ILE HB H 1.940 0.01 1 321 30 30 ILE HG12 H 0.514 0.01 1 322 30 30 ILE HG13 H 0.514 0.01 1 323 30 30 ILE HG2 H 0.827 0.01 1 324 30 30 ILE HD1 H 0.617 0.01 1 325 30 30 ILE CA C 58.257 0.2 1 326 30 30 ILE CB C 37.670 0.2 1 327 30 30 ILE CG1 C 23.520 0.2 1 328 30 30 ILE CG2 C 16.108 0.2 1 329 30 30 ILE CD1 C 12.179 0.2 1 330 30 30 ILE N N 118.022 0.2 1 331 31 31 GLY H H 5.910 0.01 1 332 31 31 GLY HA2 H 3.718 0.01 1 333 31 31 GLY HA3 H 2.980 0.01 1 334 32 32 THR H H 8.265 0.01 1 335 32 32 THR HA H 4.956 0.01 1 336 32 32 THR HB H 4.317 0.01 1 337 32 32 THR HG2 H 1.535 0.01 1 338 32 32 THR CA C 57.678 0.2 1 339 32 32 THR CB C 68.746 0.2 1 340 32 32 THR CG2 C 18.914 0.2 1 341 32 32 THR N N 110.239 0.2 1 342 33 33 CYS H H 7.829 0.01 1 343 33 33 CYS HA H 4.852 0.01 1 344 33 33 CYS HB2 H 3.500 0.01 1 345 33 33 CYS HB3 H 3.264 0.01 1 346 33 33 CYS CA C 54.044 0.2 1 347 33 33 CYS N N 114.880 0.2 1 348 34 34 ASN H H 9.223 0.01 1 349 34 34 ASN HA H 4.390 0.01 1 350 34 34 ASN HB2 H 3.040 0.01 1 351 34 34 ASN HB3 H 2.582 0.01 1 352 34 34 ASN HD21 H 7.504 0.01 1 353 34 34 ASN HD22 H 6.879 0.01 1 354 34 34 ASN CA C 51.260 0.2 1 355 34 34 ASN CB C 34.391 0.2 1 356 34 34 ASN N N 119.258 0.2 1 357 34 34 ASN ND2 N 112.686 0.2 1 358 35 35 ASN H H 8.950 0.01 1 359 35 35 ASN HA H 4.328 0.01 1 360 35 35 ASN HB2 H 3.053 0.01 1 361 35 35 ASN HB3 H 2.827 0.01 1 362 35 35 ASN HD21 H 7.557 0.01 1 363 35 35 ASN HD22 H 6.879 0.01 1 364 35 35 ASN CA C 51.620 0.2 1 365 35 35 ASN CB C 34.709 0.2 1 366 35 35 ASN N N 115.216 0.2 1 367 35 35 ASN ND2 N 113.198 0.2 1 368 36 36 GLY H H 7.800 0.01 1 369 36 36 GLY HA2 H 4.381 0.01 1 370 36 36 GLY HA3 H 3.613 0.01 1 371 36 36 GLY N N 104.391 0.2 1 372 37 37 ILE H H 7.509 0.01 1 373 37 37 ILE HA H 4.391 0.01 1 374 37 37 ILE HB H 2.128 0.01 1 375 37 37 ILE HG12 H 1.491 0.01 1 376 37 37 ILE HG13 H 1.366 0.01 1 377 37 37 ILE HG2 H 0.979 0.01 1 378 37 37 ILE HD1 H 0.889 0.01 1 379 37 37 ILE CA C 59.028 0.2 1 380 37 37 ILE CB C 36.201 0.2 1 381 37 37 ILE CG1 C 24.257 0.2 1 382 37 37 ILE CG2 C 14.933 0.2 1 383 37 37 ILE CD1 C 10.247 0.2 1 384 37 37 ILE N N 117.474 0.2 1 385 38 38 GLY H H 8.245 0.01 1 386 38 38 GLY HA2 H 4.620 0.01 1 387 38 38 GLY HA3 H 3.709 0.01 1 388 38 38 GLY N N 109.137 0.2 1 389 39 39 SER H H 8.966 0.01 1 390 39 39 SER HA H 4.837 0.01 1 391 39 39 SER HB2 H 4.009 0.01 1 392 39 39 SER HB3 H 3.937 0.01 1 393 39 39 SER HG H 5.761 0.01 1 394 39 39 SER CB C 63.056 0.2 1 395 39 39 SER N N 117.008 0.2 1 396 40 40 CYS H H 8.801 0.01 1 397 40 40 CYS HA H 4.804 0.01 1 398 40 40 CYS HB2 H 2.214 0.01 1 399 40 40 CYS HB3 H 2.093 0.01 1 400 40 40 CYS N N 125.428 0.2 1 401 41 41 CYS H H 9.246 0.01 1 402 41 41 CYS HA H 5.535 0.01 1 403 41 41 CYS HB2 H 2.990 0.01 1 404 41 41 CYS HB3 H 2.686 0.01 1 405 41 41 CYS CA C 49.756 0.2 1 406 41 41 CYS N N 127.164 0.2 1 407 42 42 ALA H H 9.042 0.01 1 408 42 42 ALA HA H 4.927 0.01 1 409 42 42 ALA HB H 1.070 0.01 1 410 42 42 ALA CA C 47.606 0.2 1 411 42 42 ALA CB C 19.585 0.2 1 412 42 42 ALA N N 125.603 0.2 1 413 43 43 ARG H H 8.710 0.01 1 414 43 43 ARG HA H 4.155 0.01 1 415 43 43 ARG HB2 H 1.517 0.01 1 416 43 43 ARG HB3 H 1.442 0.01 1 417 43 43 ARG HG2 H 1.277 0.01 1 418 43 43 ARG HG3 H 1.069 0.01 1 419 43 43 ARG HD2 H 2.820 0.01 1 420 43 43 ARG HD3 H 2.757 0.01 1 421 43 43 ARG HE H 7.006 0.01 1 422 43 43 ARG CG C 24.517 0.2 1 423 43 43 ARG CD C 40.230 0.2 1 424 43 43 ARG N N 119.494 0.2 1 425 44 44 GLY H H 8.465 0.01 1 426 44 44 GLY HA2 H 4.224 0.01 1 427 44 44 GLY HA3 H 3.888 0.01 1 428 44 44 GLY CA C 42.225 0.2 1 429 44 44 GLY N N 112.215 0.2 1 430 45 45 TRP H H 8.145 0.01 1 431 45 45 TRP HA H 4.584 0.01 1 432 45 45 TRP HB2 H 3.255 0.01 1 433 45 45 TRP HB3 H 3.184 0.01 1 434 45 45 TRP HD1 H 7.225 0.01 1 435 45 45 TRP HE1 H 10.095 0.01 1 436 45 45 TRP HE3 H 7.565 0.01 1 437 45 45 TRP HZ2 H 7.466 0.01 1 438 45 45 TRP HZ3 H 7.069 0.01 1 439 45 45 TRP HH2 H 7.191 0.01 1 440 45 45 TRP CA C 54.786 0.2 1 441 45 45 TRP CB C 27.140 0.2 1 442 45 45 TRP CD1 C 124.518 0.2 1 443 45 45 TRP CE3 C 118.143 0.2 1 444 45 45 TRP CZ2 C 111.843 0.2 1 445 45 45 TRP CZ3 C 119.239 0.2 1 446 45 45 TRP CH2 C 121.867 0.2 1 447 45 45 TRP N N 120.831 0.2 1 448 45 45 TRP NE1 N 129.415 0.2 1 449 46 46 ARG H H 7.973 0.01 1 450 46 46 ARG HA H 4.238 0.01 1 451 46 46 ARG HB2 H 1.734 0.01 1 452 46 46 ARG HB3 H 1.546 0.01 1 453 46 46 ARG HG2 H 1.366 0.01 1 454 46 46 ARG HG3 H 1.366 0.01 1 455 46 46 ARG HD2 H 3.033 0.01 1 456 46 46 ARG HD3 H 3.033 0.01 1 457 46 46 ARG HE H 7.064 0.01 1 458 46 46 ARG CB C 28.275 0.2 1 459 46 46 ARG CG C 24.034 0.2 1 460 46 46 ARG CD C 40.493 0.2 1 461 46 46 ARG N N 122.395 0.2 1 462 47 47 SER H H 7.857 0.01 1 463 47 47 SER HA H 4.154 0.01 1 464 47 47 SER HB2 H 3.814 0.01 1 465 47 47 SER HB3 H 3.814 0.01 1 466 47 47 SER CA C 57.254 0.2 1 467 47 47 SER CB C 61.971 0.2 1 468 47 47 SER N N 122.525 0.2 1 stop_ save_